(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H21ClF2N2OS — CID 171181034

IUPAC(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCSc1ccc([C@@H](N2CCNCC2)C(F)(F)CO)cc1.Cl
InChIInChI=1S/C14H20F2N2OS.ClH/c1-20-12-4-2-11(3-5-12)13(14(15,16)10-19)18-8-6-17-7-9-18;/h2-5,13,17,19H,6-10H2,1H3;1H/t13-;/m1./s1
InChIKeyQPOWWKPBUCQTCB-BTQNPOSSSA-N
MW338.85 g/mol
LogP2.40
Rot. Bonds5

About (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171181034) has the molecular formula C14H21ClF2N2OS and a molecular weight of 338.85 g/mol. Its IUPAC name is (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171181034
Molecular FormulaC14H21ClF2N2OS
Molecular Weight338.85 g/mol
Exact Mass338.10
IUPAC Name(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCSc1ccc([C@@H](N2CCNCC2)C(F)(F)CO)cc1.Cl
InChIInChI=1S/C14H20F2N2OS.ClH/c1-20-12-4-2-11(3-5-12)13(14(15,16)10-19)18-8-6-17-7-9-18;/h2-5,13,17,19H,6-10H2,1H3;1H/t13-;/m1./s1
InChIKeyQPOWWKPBUCQTCB-BTQNPOSSSA-N
XLogP2.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104
1-[(1S)-2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine;hydrochloride
CID 171177666
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
(3R)-2,2-difluoro-3-piperazin-1-yl-3-(4-trimethylsilyloxyphenyl)propan-1-ol;hydrochloride
CID 171179973
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176371
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497
(3S)-2,2-difluoro-3-piperazin-1-yl-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
CID 171176311
(3R)-3-(3-bromo-4-chlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179097
(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910
(3S)-3-(4-chloro-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171177100

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171181034) is (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is CSc1ccc([C@@H](N2CCNCC2)C(F)(F)CO)cc1.Cl.
What is the InChIKey of (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is QPOWWKPBUCQTCB-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H20F2N2OS.ClH/c1-20-12-4-2-11(3-5-12)13(14(15,16)10-19)18-8-6-17-7-9-18;/h2-5,13,17,19H,6-10H2,1H3;1H/t13-;/m1./s1.
What are the key properties of (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 338.85 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171181034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).